N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide

C8H16N2O2 — CID 23557900

IUPACN-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide
SMILESCC(=O)NC1C[N+](C)([O-])CC1C
InChIInChI=1S/C8H16N2O2/c1-6-4-10(3,12)5-8(6)9-7(2)11/h6,8H,4-5H2,1-3H3,(H,9,11)
InChIKeyRPTRMWCMFATHNF-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.09
Rot. Bonds1

About N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide

N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide (PubChem CID 23557900) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide.

Molecular Properties

Compound NameN-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide
PubChem CID23557900
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC NameN-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide
SMILESCC(=O)NC1C[N+](C)([O-])CC1C
InChIInChI=1S/C8H16N2O2/c1-6-4-10(3,12)5-8(6)9-7(2)11/h6,8H,4-5H2,1-3H3,(H,9,11)
InChIKeyRPTRMWCMFATHNF-UHFFFAOYSA-N
XLogP0.09
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide?
The IUPAC name of N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide (CID 23557900) is N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide.
What is the SMILES notation for N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide?
The canonical SMILES for N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide is CC(=O)NC1C[N+](C)([O-])CC1C.
What is the InChIKey of N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide?
The InChIKey is RPTRMWCMFATHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-6-4-10(3,12)5-8(6)9-7(2)11/h6,8H,4-5H2,1-3H3,(H,9,11).
What are the key properties of N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide?
N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide has a molecular weight of 172.23 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-yl)acetamide is sourced from PubChem (CID 23557900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).